李娟，2007年于北京师范大学获得博士学位，同年赴香港科技大学化学系从事博士后研究。2009年加入暨南大学化学系，现任教授、博士生导师。长期致力于理论与计算化学研究，专注于利用人工智能和理论计算方法探索催化反应机理，并指导催化剂的精准设计与优化。近年来，将人工智能与理论计算深度融合，推动催化反应设计从“试错实验”向“精准预测”转变，为新型催化剂开发和反应路径优化提供了重要的理论支持。在Angew. Chem. Int. Ed.、Chem. Commun.、Org. Lett.等国际知名SCI期刊发表论文80余篇，多篇论文被评为封面文章。先后主持国家自然科学基金项目3项、广东省自然科学基金项目3项等。

2002.09-2007.07 北京师范大学化学学院物理化学专业，硕博连读；

1998.09-2002.07 河北大学化学学院药物化学专业，本科。

2015.07-至今 暨南大学化学系，教授、博士生导师；

2009.07-2015.06 暨南大学化学系，副教授、硕士生导师；

2007.09-2009.07 香港科技大学化学系，博士后。

长期致力于理论与计算化学研究，专注于利用人工智能和理论计算方法探索催化反应机理，并指导催化剂的精准设计与优化。近年来，将人工智能与理论计算深度融合，推动催化反应设计从“试错实验”向“精准预测”转变，为新型催化剂开发和反应路径优化提供了重要的理论支持。

1. Congcong Huang, Biyao Yang, Keying Zhang, Juan Li^*, Copper/ruthenium relay catalysis for stereodivergent construction of 1,4-nonadjacent stereocenters: mechanistic investigation using DFT calculations, Org. Chem. Front., 2024, 11, 4231–4248.

2. Jiaoyang Liu, Li-juan Huang, Zeang Sun, Juan Li^*, Theoretical insights into Pd-catalyzed dual γ-1,1-C(sp³)–H activation of aliphatic carboxylic acids: mechanistic pathways, substituent influence on product selectivity, diastereoselectivity, and additive effects, Org. Chem. Front., 2024, 11, 6393–6410.

3. Mumin Zhang, Jiangping Yang, Wei Rong, Juan Li^*, Nickel-catalyzed selective C1–C8 bond cleavage of benzocyclobutenones: theoretical insights into mechanism, substituent effects on regioselectivity, ligand effects on reactivity, and chemoselectivity, Org. Chem. Front., 2023, 10, 5216–5230.

4. Guanghui Song, Wei Rong, Yongyin Liu, Juan Li^*, Mechanisms and origin of regioselectivity for manganese-catalyzed denitrogenative annulation and click reactions, Org. Chem. Front., 2023, 10, 3642–3653.

5. Yongyin Liu, Guanghui Song, Hui Chen, Juan Li^*, Cu(I)-catalysed asymmetric intramolecular tandem oxaziridination/rearrangement reaction: theoretical insight into the mechanism, enantioselectivity, ligand effect, and comparison with the corresponding Lewis-acid-promoted reaction, Org. Chem. Front., 2023, 10, 448–460.

6. Yupan Li, Guanghui Song, Yongyin Liu, Juan Li^*, Theoretical Study of Mechanism and Product Selectivity of Metal-Catalyzed Reactions of Alkynyl Thioethers with Isoxazoles/Anthranils, Mol. Catal., 2022, 528, 112432.

7. Wei Rong, Tian Zhang, Ting Li, Juan Li^*, Theoretical study of rhodium- and cobalt-catalyzed decarboxylative transformations of isoxazolones: origin of product selectivity, Org. Chem. Front., 2021, 8, 1257–1266.

8. Guojing Pei, Hui Chen, Wan Xu, Tao Chen, Juan Li^*, Diboron-controlled product selectivity switch in copper-catalyzed decarboxylative substitutions of alkynyl cyclic carbonates, Org. Chem. Front., 2021, 8, 6950–6961.

9. Yupan Li, Wan Xu, Ting Wang, Hui Chen, Juan Li^*, Mechanisms and origins of regioselectivities of nickel-catalyzed β,δ-vinylarylation of alkenyl esters with vinyl triflates and arylzinc reagents, Org. Chem. Front., 2021, 8, 7025–7036.

10. Guojing Pei, Wan Xu, Juan Li^*, Iron- and zinc-mediated reductive coupling of styrenes and alkyl bromides: mechanistic investigation using DFT calculations, Org. Chem. Front., 2021, 8, 3372–3380.

11. Xiuling Wen, Xiajun Wu,Juan Li^*, Mechanism of Iridium-Mediated Selective Arene Cleavage: Insights from Density Functional Theory (DFT) Calculations, Org. Lett., 2018, 20, 1505–1508，

12. Ting Li, Wei Rong, Tian Zhang, Juan Li*, Mechanism and Origins of Product Selectivity of Au-Catalyzed Coupling Benzisoxazoles with Ynamides: A Computational Study,ChemCatChem, 2020,12, 5276–5283.

13. Tian Zhang, Xiajun Wu, Juan Li*, Theoretical Study of Rhodium-Catalyzed C-C Activation of Cyclobutanones: Origin of Ligand-Controlled Product Selectivity, ChemCatChem,2020, 7, 1385–1393.

14. Zhongxin Fu, Xianming Guo, Yupan Li, Juan Li^*, Computational Study of Catalyst-Controlled Regiodivergent Pathways in Hydroboration of 1,3-Dienes: Mechanism and Origin of Regioselectivity, Org. Chem. Front., 2020, 7, 2157–2167.

15. Ting Wang, Shuting. Lv, Xianming. Guo, Zhanpeng. Li,Juan Li^*, Rhodium-catalyzed ene-cycloisomerization of allylic-sulfide-tethered alkylidenecyclopropanes: DFT analysis of origins of regio- and diastereo-selectivities, Org. Chem. Front., 2020, 7, 678–688.

16. Ting Wang, Xianming Guo, Tao Chen^*, Juan Li*, The Pd(0) and Pd(II) cocatalyzed isomerization of alkynyl epoxides to furans: a mechanistic investigation using DFT calculations,Dalton Trans.,2020, 49, 9223–9230.

17. Tian Zhang, Ting Li, Xiajun Wu, Juan Li^*, Theoretical Study of Ruthenium(0)-Catalyzed Transfer Hydrogenative Cycloaddition of Cyclohexadiene and Norbornadiene with 1,2-Diols to Form Bridged Carbocycles, J. Org. Chem. 2019, 84, 3377−3387.

18. Shengwen Yang, Yilu Xu, Juan Li^*, Theoretical Study of Nickel-Catalyzed Proximal C−C Cleavage in Benzocyclobutenones with Insertion of 1,3-Diene: Origin of Selectivity and Role of Ligand, Org. Lett., 2016, 18, 6244–6247.

19. Zeqiang Xie, Jiaojiao Deng, Zhiping Qiu, Juan Li^*, Qiang Zhu^*, Copper-mediated C(sp(³))−H azidation with Me3SiN3: synthesis of imidazoles from ketones and aldehydes, Chem. Commun., 2016, 52, 6467-6470.

20. Shi Tang, Sheng-Wen Yang, Hongwei Sun, Yali Zhou, Juan Li^*, Qiang Zhu^*, Pd-Catalyzed Divergent C(sp(2))−H Activation/Cycloimidoylation of 2-lsocyano-2,3-diarylpropanoates, Org. Lett., 2018, 20, 1832–1836.

1. 国家自然科学基金面上项目：过渡金属催化环酮中C–C键活化的理论解析(22173037)，2022.01-2025.12，60万元，项目负责人。

2.国家自然科学基金面上项目：导向基团辅助的金属催化的C–H 键官能团化的理论分析(21573095)，2016.01-2019.12，76万元，项目负责人。

2.国家自然科学基金青年基金：过渡金属催化C–N 键、N–N 键和N–O 键形成反应机理的理论分析（21103072），2012.01-2014.12，25万元，项目负责人。

讲授本科生课程：物理化学、计算机模拟在化学中的应用、物理化学实验

讲授研究生课程：高等物理化学，化学前沿进展，化学研究方法专论

担任广东省化学学会AI化学专委会和广东省药学会药物手性专业委员会委员。